Detailed information for compound 1806743

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 255.111 | Formula: C10H11BrN2O
  • H donors: 1 H acceptors: 0 LogP: 2.61 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(c(c1)C)/N=C\1/NCCO1
  • InChi: 1S/C10H11BrN2O/c1-7-6-8(11)2-3-9(7)13-10-12-4-5-14-10/h2-3,6H,4-5H2,1H3,(H,12,13)
  • InChiKey: FUCHLMIIONRHTD-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0216 0.0216
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7209 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0021 0.0313 0.0313
Onchocerca volvulus 0.0089 0.1891 0.4122
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0404 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0077
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0078 0.0078
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0155 0.3431 1
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0078 0.0078
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0078 0.0078
Schistosoma mansoni hypothetical protein 0.0073 0.1532 0.1532
Brugia malayi nuclear receptor NHR-88 0.0011 0.0078 0.0084
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0742 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0742 0.5049
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0313 0.0313
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0216 0.0216
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0078 0.0078
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0216 0.0388
Leishmania major phosphopantetheinyl transferase-like protein 0.0025 0.0404 0.1812
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0742 0.0742
Echinococcus granulosus GPCR family 2 0.0034 0.0614 0.0614
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0077
Brugia malayi nuclear hormone receptor 0.0011 0.0078 0.0084
Onchocerca volvulus Huntingtin homolog 0.0131 0.2871 0.6349
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0025 0.0404 0.0587
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0645 0.1336
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0078 0.0084
Schistosoma mansoni hypothetical protein 0.0034 0.0614 0.0614
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0078 0.0078
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0078 0.0078
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0742 0.0411
Schistosoma mansoni lipoxygenase 0.0126 0.2757 0.2757
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0216 0.0216
Loa Loa (eye worm) hypothetical protein 0.0034 0.0614 0.1286
Loa Loa (eye worm) hypothetical protein 0.0131 0.2871 0.6378
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0078 0.0084
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0025 0.0404 0.5
Brugia malayi isocitrate dehydrogenase 0.0017 0.0216 0.0394
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0089 0.1891 0.4172
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0078 0.0078
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0742 0.5474
Loa Loa (eye worm) hypothetical protein 0.0073 0.1532 0.3357
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0078 0.0077
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0078 0.0078
Brugia malayi CXXC zinc finger family protein 0.0031 0.0537 0.1119
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.02 0.4477 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7209 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0077
Onchocerca volvulus 0.0031 0.0537 0.1044
Brugia malayi steroid hormone receptor 0.0011 0.0078 0.0084
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0089 0.1891 0.4168
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0077
Brugia malayi Doublecortin family protein 0.0021 0.0313 0.0614
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7209 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0078 0.0078
Schistosoma mansoni cpg binding protein 0.0032 0.0578 0.0578
Loa Loa (eye worm) hypothetical protein 0.0107 0.2323 0.5141
Loa Loa (eye worm) hypothetical protein 0.0021 0.0313 0.0608
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0614 0.0614
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0078 0.0084
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0126 0.2757 0.2757
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0216 0.0216
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0025 0.0404 0.1964
Brugia malayi hypothetical protein 0.0021 0.0313 0.0614
Schistosoma mansoni lipoxygenase 0.0088 0.1874 0.1874
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0614 0.0614
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0044
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0078 0.0078
Schistosoma mansoni inositol monophosphatase 0.0039 0.0742 0.0742
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0078 0.0084
Onchocerca volvulus 0.02 0.4477 1
Echinococcus multilocularis RUN 0.0021 0.0313 0.0313
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0078 0.0078
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0078 0.0078
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.0404 0.1812
Giardia lamblia Fructose-bisphosphate aldolase 0.0317 0.7209 0.6613
Plasmodium falciparum LCCL domain-containing protein 0.0021 0.0313 0.5165
Schistosoma mansoni rab6-interacting 0.0021 0.0313 0.0313
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0078 0.0078
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0742 0.0742
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0078 0.0078
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0078 0.0077
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0078 0.0078
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0078 0.0078
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.1532 0.3361
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0078 0.0084
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0025 0.0404 0.1964
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0078 0.0077
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0078 0.0078
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0078 0.0078
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0614 0.1291
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0077
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0078 0.0077
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0317 0.7209 0.8294
Schistosoma mansoni hypothetical protein 0.0034 0.0614 0.0614
Echinococcus multilocularis GPCR, family 2 0.0034 0.0614 0.0614
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0062 0.1257 0.0797
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0313 0.0313
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0138 0.3042 0.8791
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0078 0.0077
Entamoeba histolytica protein tyrosine phosphatase, putative 0.02 0.4477 0.4964
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0317 0.7209 0.8294
Echinococcus multilocularis cpg binding protein 0.0032 0.0578 0.0578
Schistosoma mansoni hypothetical protein 0.0021 0.0313 0.0313
Echinococcus granulosus cpg binding protein 0.0032 0.0578 0.0578
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0313 0.0313
Onchocerca volvulus 0.0021 0.0313 0.0535
Treponema pallidum fructose-bisphosphate aldolase 0.0317 0.7209 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0537 0.1113
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0078 0.0078
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7209 1
Echinococcus multilocularis dnaJ subfamily B 0.0437 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7209 1
Giardia lamblia DNA repair protein RAD52 0.0377 0.8608 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0078 0.0077
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0062 0.1257 0.0797
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0078 0.0084
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0078 0.0077
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0078 0.0084
Loa Loa (eye worm) hypothetical protein 0.0021 0.0313 0.0608
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0062 0.1257 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0078 0.0084
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0614 0.0614
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0155 0.3431 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0078 0.0084
Loa Loa (eye worm) hypothetical protein 0.0131 0.2871 0.6378
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.02 0.4477 0.5776
Schistosoma mansoni hypothetical protein 0.0034 0.0614 0.0614
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0377 0.8608 1
Entamoeba histolytica hypothetical protein 0.0107 0.2322 0.2338
Onchocerca volvulus Huntingtin homolog 0.0131 0.2871 0.6349
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7209 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.2323 0.5141
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0614 0.1291
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0078 0.0078
Leishmania major hypothetical protein, conserved 0.0062 0.1257 1
Schistosoma mansoni cpg binding protein 0.0031 0.0537 0.0537
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0078 0.0078
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0216 0.0216
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7209 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.02 0.4477 0.5776
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.02 0.4477 0.5776
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0078 0.0084
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.02 0.4477 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0614 0.1286
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0078 0.0084
Plasmodium vivax multidomain scavenger receptor, putative 0.0021 0.0313 0.5165
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0645 0.0796
Echinococcus granulosus L aminoadipate semialdehyde 0.0089 0.1891 0.1891
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0078 0.0077
Echinococcus granulosus RUN 0.0021 0.0313 0.0313
Brugia malayi ecdysteroid receptor 0.0011 0.0078 0.0084
Onchocerca volvulus 0.0021 0.0313 0.0535
Schistosoma mansoni coup transcription factor 0.0011 0.0078 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0078 0.0084
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0078 0.0084
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0089 0.1891 0.1891
Entamoeba histolytica protein tyrosine phosphatase, putative 0.02 0.4477 0.4964
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0078 0.0078
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0614 0.0614
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0077
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0077
Schistosoma mansoni loxhd1 0.0021 0.0313 0.0313
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0742 0.5049
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0044 0.0044
Toxoplasma gondii histone lysine methyltransferase SET1 0.0058 0.1176 1
Trypanosoma cruzi hypothetical protein, conserved 0.0062 0.1257 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.1338 0.1338
Schistosoma mansoni rab6-interacting 0.0021 0.0313 0.0313
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0216 0.0216
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 0.7209 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0078 0.0084
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0078 0.0078
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0216 0.0216
Trypanosoma cruzi hypothetical protein, conserved 0.0062 0.1257 1
Schistosoma mansoni hypothetical protein 0.0437 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0078 0.0084
Loa Loa (eye worm) inositol-1 0.0039 0.0742 0.1574
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0126 0.2757 0.2757
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.02 0.4477 0.5776
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0216 0.0394
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0107 0.2322 0.2338
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.02 0.4477 0.5776
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0742 0.5049
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.02 0.4477 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.0742 0.0742
Echinococcus multilocularis L aminoadipate semialdehyde 0.0089 0.1891 0.1891
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.02 0.4477 0.5776
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0078 0.0078
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0078 0.0078
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.2323 0.5144
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.2323 0.5144
Schistosoma mansoni cpg binding protein 0.0032 0.0578 0.0578
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0078 0.0078
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0078 0.0078
Brugia malayi Inositol-1 0.0039 0.0742 0.158
Loa Loa (eye worm) doublecortin family protein 0.0021 0.0313 0.0608
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0077
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0313 0.0313
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0155 0.3431 0.7431
Schistosoma mansoni hypothetical protein 0.0034 0.0614 0.0614
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0025 0.0404 1
Echinococcus granulosus Polycystic kidney disease protein 0.0021 0.0313 0.0313
Brugia malayi hypothetical protein 0.0131 0.2871 0.638
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0742 0.5049
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0742 0.0828
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0078 0.0084
Brugia malayi hypothetical protein 0.0021 0.0313 0.0614
Schistosoma mansoni polycystin 1-related 0.0021 0.0313 0.0313
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0078 0.0078

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 213.8 pmol/min Agonist activity at Periplaneta americana (American cockroach) thoracic nerve cord octopaminergic receptor assessed as induction of adenylate cyclase-mediated cAMP production per mg protein at 100 uM by radioimmunoassay ChEMBL. No reference
Ka (binding) = 0.19 uM Agonist activity at Periplaneta americana (American cockroach) thoracic nerve cord octopaminergic receptor assessed as induction of adenylate cyclase-mediated cAMP production per mg protein by radioimmunoassay ChEMBL. No reference
max activation (binding) = 19.9 % Agonist activity at Periplaneta americana (American cockroach) thoracic nerve cord octopaminergic receptor assessed as induction of adenylate cyclase-mediated cAMP production per mg protein at 100 uM by radioimmunoassay relative to octopamine ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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